Alfredo Pasquarello

Alfredo Pasquarello's AcademicInfluence.com Rankings

Alfredo Pasquarello

Chemistry

#3591

World Rank

#4620

Historical Rank

Chemical Engineering

#422

World Rank

#438

Historical Rank

chemistry Degrees

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Chemistry

Alfredo Pasquarello's Degrees

PhD Materials Science and Engineering University of California, Berkeley
Masters Chemical Engineering Stanford University

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Alfredo Pasquarello's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials (2009) (17921)
Identification of Raman defect lines as signatures of ring structures in vitreous silica (1998) (336)
sp(2)/sp(3) hybridization ratio in amorphous carbon from C 1s core-level shifts: X-ray photoelectron spectroscopy and first-principles calculation (2001) (300)
First solvation shell of the Cu(II) aqua ion: evidence for fivefold coordination. (2001) (293)
Finite-size supercell correction schemes for charged defect calculations (2012) (269)
Organic Cathode for Aqueous Zn-Ion Batteries: Taming a Unique Phase Evolution toward Stable Electrochemical Cycling (2018) (257)
Ab initio molecular dynamics in a finite homogeneous electric field. (2002) (229)
Fully Unconstrained Approach to Noncollinear Magnetism: Application to Small Fe Clusters (1998) (213)
Defect levels through hybrid density functionals: Insights and applications (2011) (210)
Oxygen vacancy in monoclinic HfO2: A consistent interpretation of trap assisted conduction, direct electron injection, and optical absorption experiments (2006) (205)
Defect energy levels in density functional calculations: alignment and band gap problem. (2008) (187)
Interface structure between silicon and its oxide by first-principles molecular dynamics (1998) (187)
Effect of metal elements in catalytic growth of carbon nanotubes. (2008) (181)
Band offsets at semiconductor-oxide interfaces from hybrid density-functional calculations. (2008) (162)
Structure and hyperfine parameters of E'(1) centers in a-quartz and in vitreous SiO2 (1997) (152)
First-principles codes for computational crystallography in the Quantum-ESPRESSO package (2005) (150)
Raman scattering intensities in α-quartz: A first-principles investigation (2001) (148)
Oxide versus Nonoxide Cathode Materials for Aqueous Zn Batteries: An Insight into the Charge Storage Mechanism and Consequences Thereof. (2018) (134)
Si-O-Si bond-angle distribution in vitreous silica from first-principles 29 Si NMR analysis (2000) (131)
First-principles investigation of high-κ dielectrics: Comparison between the silicates and oxides of hafnium and zirconium (2004) (125)
Migration of oxygen vacancy in HfO2 and across the HfO2∕SiO2 interface: A first-principles investigation (2007) (123)
Defect levels of dangling bonds in silicon and germanium through hybrid functionals (2008) (120)
First-principles study of dynamical and dielectric properties of tetragonal zirconia (2001) (114)
Concentration of small ring structures in vitreous silica from a first-principles analysis of the Raman spectrum. (2003) (112)
Origin of the High-Frequency Doublet in the Vibrational Spectrum of Vitreous SiO2 (1997) (108)
Nitrogen incorporation at Si(001)-SiO2 interfaces: Relation between N 1s core-level shifts and microscopic structure (1997) (107)
Theory of atomic-scale dielectric permittivity at insulator interfaces (2005) (105)
Band-edge problem in the theoretical determination of defect energy levels: The O vacancy in ZnO as a benchmark case (2011) (103)
DYNAMICAL CHARGE TENSORS AND INFRARED SPECTRUM OF AMORPHOUS SIO2 (1997) (103)
Magnetoresistive junctions based on epitaxial graphene and hexagonal boron nitride (2009) (102)
Band offsets at the Si/SiO2 interface from many-body perturbation theory. (2008) (102)
Finite-size supercell correction for charged defects at surfaces and interfaces. (2013) (101)
Ring Currents in Icosahedral C60 (1992) (93)
Structurally relaxed models of the Si(001)-SiO2 interface (1996) (93)
Alignment of defect levels and band edges through hybrid functionals: Effect of screening in the exchange term (2010) (91)
A hybrid density functional study of lithium in ZnO: Stability, ionization levels, and diffusion (2009) (81)
Oxygen diffusion through the disordered oxide network during silicon oxidation. (2002) (80)
Structural and Electronic-Properties of Small Copper Clusters - a First Principles Study (1995) (79)
Charge transition levels of carbon-, oxygen-, and hydrogen-related defects at the SiC/SiO 2 interface through hybrid functionals (2011) (79)
Dynamic structure factor of vitreous silica from first principles: Comparison to neutron-inelastic-scattering experiments (1998) (79)
First-principles study of structural, electronic, dynamical, and dielectric properties of zircon (2001) (78)
Multiscale modeling of oxygen diffusion through the oxide during silicon oxidation (2004) (76)
Predictive Determination of Band Gaps of Inorganic Halide Perovskites. (2017) (75)
Origin of low electron–hole recombination rate in metal halide perovskites (2018) (74)
Self-compensation due to point defects in Mg-doped GaN (2016) (74)
Metal adatoms on graphene and hexagonal boron nitride: Towards rational design of self-assembly templates (2010) (74)
Transition structure at the Si(100)-SiO2 interface. (2003) (73)
Dielectric discontinuity at interfaces in the atomic-scale limit: permittivity of ultrathin oxide films on silicon. (2003) (73)
Hybrid-functional calculations with plane-wave basis sets: Effect of singularity correction on total energies, energy eigenvalues, and defect energy levels (2009) (72)
Short- and intermediate-range structure of liquid GeSe2 (2001) (69)
Structural and electronic properties of small Cun clusters using generalized-gradient approximations within density functional theory (1998) (67)
Dielectric constants of Zr silicates: a first-principles study. (2002) (62)
Assessing the accuracy of hybrid functionals in the determination of defect levels: Application to the As antisite in GaAs (2011) (60)
Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions. (2015) (60)
Microscopic structure of liquid GeSe2: The problem of concentration fluctuations over intermediate range distances (1998) (59)
Band offsets at the Ge/GeO2 interface through hybrid density functionals (2009) (59)
Density-functional perturbation theory for lattice dynamics with ultrasoft pseudopotentials (1997) (59)
Alignment of Redox Levels at Semiconductor-Water Interfaces (2018) (58)
Pressure-induced structural changes in liquid SiO2 from Ab initio simulations. (2002) (57)
Medium-range structural properties of vitreous germania obtained through first-principles analysis of vibrational spectra. (2005) (56)
Vibrational spectra of vitreous germania from first-principles (2006) (56)
Advanced calculations for defects in materials : electronic structure methods (2011) (55)
Nitrogen bonding configurations at nitrided Si(001) surfaces and Si(001)-SiO2 interfaces: A first-principles study of core-level shifts (2001) (55)
Origin of the first sharp diffraction peak in the structure factor of disordered network-forming systems: Layers or voids? (2001) (54)
Proton diffusion mechanism in amorphous SiO2. (2006) (54)
Role of Polarons in Water Splitting: The Case of BiVO4 (2018) (54)
Short and intermediate range order in amorphous GeSe2 (2008) (53)
Reaction of the oxygen molecule at the Si(100)-SiO2 interface during silicon oxidation. (2004) (53)
Band alignments and defect levels in Si–HfO2 gate stacks: Oxygen vacancy and Fermi-level pinning (2008) (52)
Atomistic structure of the Si(100)–SiO2 interface: A synthesis of experimental data (2003) (52)
Fraction of boroxol rings in vitreous boron oxide from a first-principles analysis of Raman and NMR spectra. (2005) (52)
Nonempirical dielectric-dependent hybrid functional with range separation for semiconductors and insulators (2018) (51)
Nonempirical hybrid functionals for band gaps and polaronic distortions in solids (2018) (51)
Atomic-Scale Simulation of Electrochemical Processes at Electrode/Water Interfaces under Referenced Bias Potential. (2018) (50)
Medium-range structure of vitreous SiO2 obtained through first-principles investigation of vibrational spectra (2009) (50)
First-principles Molecular Dynamics (1993) (50)
Atomic structure of the two intermediate phase glasses SiSe4 and GeSe4 (2009) (50)
Band-edge positions in G W : Effects of starting point and self-consistency (2014) (49)
Intermediate range order and bonding character in disordered network-forming systems (1999) (49)
Validity of the bond-energy picture for the energetics at Si − SiO 2 interfaces (2000) (49)
Redox levels in aqueous solution: Effect of van der Waals interactions and hybrid functionals. (2015) (49)
Origin of fine structure in si photoelectron spectra at silicon surfaces and interfaces. (2006) (49)
Electronic Levels of Excess Electrons in Liquid Water. (2017) (48)
Atomistic models of the Si(100)–SiO2 interface: structural, electronic and dielectric properties (2005) (48)
Accurate band gaps of extended systems via efficient vertex corrections in G W (2015) (48)
Ab initio Electronic Structure of Liquid Water. (2016) (47)
Comparison of vacancy and antisite defects in GaAs and InGaAs through hybrid functionals (2012) (47)
Band-edge levels in semiconductors and insulators: Hybrid density functional theory versus many-body perturbation theory (2012) (47)
Infrared spectra at surfaces and interfaces from first principles: evolution of the spectra across the Si(100)-SiO2 interface. (2005) (46)
Structural and electronic properties of an abrupt 4H-SiC(0001)/SiO2 interface model: Classical molecular dynamics simulations and density functional calculations (2007) (46)
Structural, Dynamical, and Electronic Properties of Liquid Water: A Hybrid Functional Study. (2016) (46)
Correspondence of defect energy levels in hybrid density functional theory and many-body perturbation theory (2013) (45)
First-principles determination of defect energy levels through hybrid density functionals and GW (2015) (44)
Infrared spectra of jennite and tobermorite from first-principles (2014) (44)
First principles investigation of defects at interfaces between silicon and amorphous high-κ oxides (2007) (41)
Band gaps and dielectric constants of amorphous hafnium silicates: A first-principles investigation (2007) (41)
pH-Dependent Surface Chemistry from First Principles: Application to the BiVO4(010)-Water Interface. (2018) (39)
Effect of Subband Coupling on Exciton Binding Energies and Oscillator Strengths in GaAs-Ga1-xAlxAs Quantum Wells (1988) (39)
Absolute Energy Levels of Liquid Water. (2018) (39)
Electronic and dielectric properties of a suboxide interlayer at the silicon–oxide interface in MOS devices (2005) (39)
First-principles modeling of paramagnetic Si dangling-bond defects in amorphous SiO2 (2002) (38)
Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water (2019) (38)
Supported fe nanoclusters: evolution of magnetic properties with cluster size. (2003) (38)
Diffusion mechanism of Cu adatoms on a Cu(001) surface (1994) (38)
Infrared and Raman spectra of disordered materials from first principles (2005) (37)
Structural Composition of First-Neighbor Shells in GeSe2 and GeSe4 Glasses from a First-Principles Analysis of NMR Chemical Shifts (2011) (36)
Intrinsic defects in GaAs and InGaAs through hybrid functional calculations (2012) (35)
Energetics of native point defects in GaN (2015) (35)
Oxygen defects in amorphous Al2O3: A hybrid functional study (2016) (35)
pH-Dependent Catalytic Reaction Pathway for Water Splitting at the BiVO4–Water Interface from the Band Alignment (2018) (35)
Comparison of structurally relaxed models of the Si(001)-SiO2 interface based on different crystalline oxide forms (1996) (35)
First principles investigation of defect energy levels at semiconductor-oxide interfaces: Oxygen vacancies and hydrogen interstitials in the Si–SiO2–HfO2 stack (2009) (35)
Band offsets of lattice-matched semiconductor heterojunctions through hybrid functionals and G 0 W 0 (2014) (35)
Defect levels of carbon-related defects at the SiC/SiO 2 interface from hybrid functionals (2011) (34)
Structural assignments of NMR chemical shifts in GexSe1-x glasses via first-principles calculations for GeSe2, Ge4Se9, and GeSe crystals (2010) (34)
Electron trapping in substoichiometric germanium oxide (2010) (33)
First principles molecular dynamics calculation of the structure and acidity of a bulk zeolite (1994) (33)
First-principles investigation of the structural and vibrational properties of vitreous GeSe2 (2007) (33)
Surface Polarons Reducing Overpotentials in the Oxygen Evolution Reaction (2018) (33)
Charge fluctuations and concentration fluctuations at intermediate-range distances in the disordered network-forming materials SiO2, SiSe2, and GeSe2 (2004) (32)
Absolute deformation potentials of two-dimensional materials (2016) (30)
LETTER TO THE EDITOR: Breakdown of intermediate-range order in liquid GeSe2 at high temperatures (2000) (30)
Carbon rehybridization at the graphene/SiC(0001) interface: Effect on stability and atomic-scale corrugation (2012) (29)
On the Electronic and Optical Properties of Metal–Organic Frameworks: Case Study of MIL-125 and MIL-125-NH2 (2020) (29)
Modeling of the Raman spectrum of vitreous silica: concentration of small ring structures (2002) (29)
First-principles study of NH3 exposed Si(001)2x1: Relation between N 1s core-level shifts and atomic structure (2000) (29)
Identification of defect levels at InxGa1-xAs/oxide interfaces through hybrid functionals (2011) (29)
Fermi-level pinning through defects at GaAs/oxide interfaces: A density functional study (2015) (28)
Dangling bond charge transition levels in AlAs, GaAs, and InAs (2010) (28)
Dynamics of structural relaxation upon Rydberg excitation of an impurity in an Ar crystal (1998) (28)
Dielectric effect of a thin SiO 2 interlayer at the interface between Silicon and high- k Oxides (2004) (28)
Dynamical monopoles and dipoles in a condensed molecular system: The case of liquid water (2003) (28)
Polarizability and dielectric constant in density-functional supercell calculations with discrete k-point samplings (2003) (26)
Comprehensive modeling of the band gap and absorption spectrum of BiVO4 (2017) (25)
Noncollinear magnetism in liquid oxygen: A first-principles molecular dynamics study (2004) (25)
Sizable Excitonic Effects Undermining the Photocatalytic Efficiency of β-Cu2V2O7. (2018) (24)
Vibrational spectra of vitreous SiO2 and vitreous GeO2 from first principles (2007) (23)
Proton-induced fixed positive charge at the Si(100)-SiO2 interface. (2007) (23)
Microscopic origin of concentration fluctuations over intermediate range distances in network-forming disordered systems (2007) (23)
Note: Assessment of the SCAN+rVV10 functional for the structure of liquid water. (2017) (23)
Electronic and structural characterization of barrier-type amorphous aluminium oxide (2017) (22)
Absence of charge-charge correlations at intermediate-range distances in disordered network-forming materials (2003) (22)
Effect of improved band-gap description in density functional theory on defect energy levels in α-quartz (2007) (22)
Equivalent oxide thickness of a thin oxide interlayer in gate insulator stacks on silicon (2005) (22)
First-principles electronic structure study of Ti-PTCDA contacts (2002) (21)
Band alignment and chemical bonding at the GaAs/Al2O3 interface: A hybrid functional study (2015) (21)
Alignment of hydrogen-related defect levels at the Si-SiO2 interface (2007) (21)
Modeling phase separation in nonstoichiometric silica. (2004) (20)
Number of independent partial structure factors for a disordered n-component system (1999) (20)
Electron and Hole Polarons at the BiVO4-Water Interface. (2019) (20)
Density-functional perturbational theory for dielectric tensors in the ultrasoft pseudopotential scheme (2004) (20)
Abrupt model interface for the 4H(1000)SiC-SiO2 interface (2005) (20)
Carbon diffusion in CVD growth of carbon nanotubes on metal nanoparticles (2008) (19)
Origin of Fermi-level pinning at GaAs surfaces and interfaces (2014) (19)
First-principles analysis of the Raman spectrum of vitreous silica: comparison with the vibrational density of states (2003) (19)
Comparison between various finite-size supercell correction schemes for charged defect calculations (2012) (19)
Liquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis Sets. (2016) (19)
Ab initio study of charged states of H in amorphous SiO2 (2005) (18)
Charge transition levels of nitrogen dangling bonds at Si/SiO2 interfaces: A first-principles study (2010) (18)
Mechanism suppressing charge recombination at iodine defects in CH3NH3PbI3 by polaron formation (2018) (18)
Modeling of Si 2p core-level shifts at Si-(ZrO2)(x)(SiO2)(1-x) interfaces (2002) (18)
Dielectric susceptibility of dipolar molecular liquids by ab initio molecular dynamics: application to liquid HCl (2004) (18)
Effect of the Solvent on the Oxygen Evolution Reaction at the TiO2–Water Interface (2019) (17)
Titanium oxides and silicates as high-kappa dielectrics: A first-principles investigation (2005) (17)
Semiconductor defects at the 4H-SiC(0001)/SiO2 interface (2007) (16)
Formation of substoichiometric GeOx at the Ge-HfO2 interface (2010) (16)
Atomically controlled interfaces for future nanoelectronics (2005) (16)
Accuracy of G W for calculating defect energy levels in solids (2017) (16)
First-principle study of C 1s core-level shifts in amorphous carbon (2001) (15)
Atomic-scale modelling of kinetic processes occurring during silicon oxidation (2005) (15)
Vibrational properties of vitreous GeSe2 with the Becke–Lee–Yang–Parr density functional (2011) (15)
A hybrid functional scheme for defect levels and band alignments at semiconductor–oxide interfaces (2010) (15)
Hydrogen in Si(100)–SiO2–HfO2 gate stacks: Relevant charge states and their location (2007) (15)
Energy levels of candidate defects at SiC/SiO$_2$ interfaces (2010) (15)
Adjustable potential probes for band-gap predictions of extended systems through nonempirical hybrid functionals (2019) (15)
Atomistic model structure of the Ge(100)-GeO2 interface (2009) (15)
Picture of the wet electron: a localized transient state in liquid water† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c8sc05101a (2019) (14)
First‐principles study of Si 2p core‐level shifts at water and hydrogen covered Si(001)2×1 surfaces (1996) (14)
Amorphous hafnium silicates: structural, electronic and dielectric properties (2007) (14)
First-principles investigation of the relation between structural and NMR parameters in vitreous GeO2 (2010) (14)
Evaluation of Photocatalysts for Water Splitting through Combined Analysis of Surface Coverage and Energy-Level Alignment (2020) (14)
Ab initio molecular dynamics investigation of the structure and the noncollinear magnetism in liquid oxygen: occurrence of O4 molecular units. (2002) (14)
Nonempirical hybrid functionals for band gaps of inorganic metal-halide perovskites (2019) (14)
Redox Levels through Constant Fermi-Level ab Initio Molecular Dynamics. (2017) (14)
Germanium core-level shifts at Ge/GeO2 interfaces through hybrid functionals (2012) (14)
Electronic properties of an epitaxial silicon oxynitride layer on a 6H-SiC(0001) surface: A first-principles investigation (2007) (14)
Mixed Wannier-Bloch functions for electrons and phonons in periodic systems. (2006) (13)
Reaction pathway of oxygen evolution on Pt(1 1 1) revealed through constant Fermi level molecular dynamics (2019) (13)
Amphoteric defects in GaAs leading to Fermi-level pinning (2013) (13)
First principles study of As 2p core-level shifts at GaAs/Al2O3 interfaces (2013) (13)
Nitrogen 1s core-level shifts at the NH3 saturated Si(100)-2 x 1 surface: a first-principles study (2001) (13)
Band offsets at Ge/GeO2 interfaces: Effect of different interfacial bonding patterns (2011) (13)
Vibrational amplitudes in vitreous silica (2000) (13)
First-principles simulation of vitreous systems (2001) (13)
Substituted tetraazaacenaphthylenes as potent CRF1 receptor antagonists for the treatment of depression and anxiety. (2005) (12)
Hole diffusion across leaky amorphous TiO2 coating layers for catalytic water splitting at photoanodes (2018) (12)
Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals (2020) (12)
Finite-size corrections of defect energy levels involving ionic polarization (2020) (12)
Arsenic related defect states resonant with the semiconductor conduction band at the In0.53Ga0.47As/oxide interface (2015) (12)
Giant apparent lattice distortions in STM images of corrugated sp2-hybridised monolayers (2016) (12)
Concentration fluctuations on intermediate range distances in liquid GeSe2: The critical role of ionicity (2000) (12)
Oxygen evolution reaction: Bifunctional mechanism breaking the linear scaling relationship. (2020) (11)
Small Electron Polarons in CsPbBr3: Competition between Electron Localization and Delocalization (2020) (11)
Charge trapping in substoichiometric germanium oxide (2011) (11)
Cu++ and Li+ interaction with polyethylene oxide by ab initio molecular dynamics (1998) (11)
Atomistic model structure of the Si(1 0 0)–SiO2 interface from a synthesis of experimental data (2004) (11)
Electron density of states at Ge/oxide interfaces due to GeOx formation (2011) (11)
Band alignment at β-Ga2O3/III-N (III = Al, Ga) interfaces through hybrid functional calculations (2020) (11)
Accurate determination of charge transition levels of the As-As dimer defect at GaAs/oxide interfaces through hybrid functionals (2013) (11)
First principles study of substoichiometric germanium oxides (2009) (11)
Density functional theory with finite electric field (2005) (11)
Low-strain interface models for epitaxial graphene on SiC(0001) ☆ (2012) (10)
Migration of Mg and other interstitial metal dopants in GaN (2017) (10)
Theory of excitons in GaAsGa1−xAlxAs quantum wells including valence band mixing (1989) (10)
Structural properties of amorphous GeSe2 (2007) (10)
Defect energy levels of the As-As dimer at InGaAs/oxide interfaces (2013) (10)
Structure of liquid GexSe1-x at the stiffness threshold composition (1998) (9)
Atomic structure at the Si(001)–SiO2 interface: from the interpretation of Si 2p core-level shifts to a model structure (2002) (9)
Modelling of paramagnetic trivalent silicon defect centres in amorphous silica and at Si–SiO2 interfaces (2005) (9)
Stability and charge transfer at the interface between SiC(0001) and epitaxial graphene (2011) (9)
Li-related defects in ZnO: Hybrid functional calculations (2009) (9)
Interfacial Ga-As suboxide: Structural and electronic properties (2015) (9)
Minimum energy path and atomistic mechanism of the elementary step in oxygen diffusion in silicon: A density-functional study (2014) (9)
Umari and Pasquarello Reply (2006) (9)
Defect Formation Energies of Interstitial C, Si, and Ge Impurities in β‐Ga2O3 (2019) (8)
SI 2P CORE-LEVEL SHIFTS IN SMALL MOLECULES: A FIRST PRINCIPLES STUDY (1996) (8)
O2 oxidation reaction at the Si(100)-SiO2 interface: A first-principles investigation (2005) (8)
Partial Molar Volumes of Aqua Ions from First Principles. (2017) (8)
The OAs defect in GaAs: A hybrid density functional study (2014) (8)
Infrared properties of ultrathin oxides on Si(100) (2005) (8)
Oxygen defects in GaAs: A hybrid functional study (2016) (8)
Evidence of concentration fluctuations in disordered network-forming systems: the case of GeSe4 and SiSe2 (2003) (8)
First principles study of electronic and structural properties of the Ge/GeO2 interface (2012) (7)
Formation energy of threefold coordinated oxygen in SiO2 systems (2000) (7)
Intercalation of H at the graphene/SiC(0001) interface: Structure and stability from first principles (2014) (7)
Chemisorption pathways and Si 2p core-level shifts for the interaction of spherosiloxane clusters with Si(100): Implications for photoemission in Si/SiO2 systems (2000) (7)
Excitonic effects on the two-photon transition rate in quantum wells (1991) (7)
Oxygen species in SiO2: a first-principles investigation (2001) (7)
Assignment of Fermi-level pinning and optical transitions to the (AsGa)2-OAs center in oxygen-doped GaAs (2013) (7)
Vertex function compliant with the Ward identity for quasiparticle self-consistent calculations beyond GW (2021) (7)
Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina (2019) (7)
Charge state of the O 2 molecule during silicon oxidation through hybrid functional calculations (2008) (7)
Electronic Structure at Realistic Si(100)-SiO2 Interfaces (2004) (6)
Dependence of the O2 diffusion rate on oxide thickness during silicon oxidation (2003) (6)
One-Shot Approach for Enforcing Piecewise Linearity on Hybrid Functionals: Application to Band Gap Predictions. (2022) (6)
Protons at the Si-SiO2 interface: a first principle investigation (2007) (6)
Erratum: “Band offsets at the Ge/GeO2 interface through hybrid density functionals” [Appl. Phys. Lett. 94, 141911 (2009)] (2011) (6)
Erratum: Band-edge levels in semiconductors and insulators: Hybrid density functional theory versus many-body perturbation theory [Phys. Rev. B 86, 035134 (2012)] (2013) (6)
Core-level shifts in Si(001)-SiO2 systems: The value of first-principle investigations (1998) (6)
(Invited) Electronic and Structural Properties at Ge/GeO2 Interfaces: A Density-Functional Investigation (2010) (6)
Comment on "Fundamental Resolution of Difficulties in the Theory of Charged Point Defects in Semiconductors". (2018) (6)
Ab initio molecular dynamics of liquid hydrogen chloride. (2005) (6)
A first principles study of small Cun clusters based on local-density and generalized-gradient approximations to density functional theory (1998) (6)
Defect levels at GaAs/Al2O3 interfaces: As–As dimer vs. Ga dangling bond (2014) (6)
Core-level shifts in Si(001)-SiO2 systems: The value of first-principle investigations (1998) (6)
Atomic Dynamics During Silicon Oxidation (2001) (5)
Atomic-Level Description of Thermal Fluctuations in Inorganic Lead Halide Perovskites (2021) (5)
Band gap opening at the 6H-SiC(0001) surface passivated by an epitaxial silicon oxynitride layer: A first-principles investigation (2008) (5)
Proton Diffusion in Amorphous SiO2 and Hafnium Silicate by Ab Initio Molecular Dynamics (2007) (5)
COMMENT: One-dimensional random potentials allowing for extended states (1989) (5)
First-principles theory of infrared absorption spectra at surfaces and interfaces: Application to the Si(100): H2O surface (2008) (5)
Supported nanoclusters: Preadsorbates tuning catalytic activity (2005) (5)
Energetics of oxygen species in crystalline and amorphous SiO2: a first-principles investigation (2002) (5)
An electronegativity-induced spin repulsion effect. (2005) (5)
Hyper-Raman Spectrum of Vitreous Silica from First Principles (2007) (5)
Temperature Dependent Properties of the Aqueous Electron (2022) (4)
Diffusion of interstitial oxygen in silicon and germanium: a hybrid functional study (2016) (4)
Comment on "Structural analysis of the SiO2/Si(100) interface by means of photoelectron diffraction". (2005) (4)
Car-Parrinello molecular dynamics in a finite homogeneous electric field (2003) (4)
Alignment of defect energy levels at the Si-SIO2 interface from hybrid density functional calculations (2010) (4)
First‐principles study of H adsorption on graphene/SiC(0001) (2013) (4)
Band gaps of liquid water and hexagonal ice through advanced electronic-structure calculations (2021) (4)
Erratum: First-principles investigation of high-κ dielectrics: Comparison between the silicates and oxides of hafnium and zirconium (Physical Review B (2004) 69 (184301)) (2004) (4)
Silicon crystal distortions at the Si(100)-SiO 2 interface from analysis of ion-scattering (2004) (4)
Reactivity and energy level of a localized hole in liquid water. (2018) (4)
Electron trap states at InGaAs/oxide interfaces under inversion through constant Fermi-level ab initio molecular dynamics (2017) (4)
Oxygen DX center in In0.17Al0.83N: Nonradiative recombination and persistent photoconductivity (2017) (4)
High-performance NiOOH/FeOOH electrode for OER catalysis. (2021) (4)
Erratum: Titanium oxides and silicates as high‐κ dielectrics: A first‐principles investigation by G.‐M. Rignanese, X. Rocquefelte, X. Gonze, Alfredo Pasquarello (2005) (3)
Identification of Semiconductor Defects through Constant-Fermi-Level Ab Initio Molecular Dynamics: Application to GaAs (2017) (3)
High exciton binding energies in GaAs/GaAlAs quantum wells (1991) (3)
Partial vibrational density of states for amorphous solids from inelastic neutron scattering (2018) (3)
Network transformation processes during oxidation of silicon (1999) (3)
Electronic Structure of Water from Koopmans-Compliant Functionals. (2021) (3)
Glycine antagonists for the treatment of stroke: a literature survey (1997-1999). (2000) (3)
Low-Frequency Dielectric Response of the Tetragonal Perovskite CH3NH3PbI3. (2020) (3)
Erratum: Hybrid-functional calculations with plane-wave basis sets: Effect of singularity correction on total energies, energy eigenvalues, and defect energy levels [Phys. Rev. B80, 085114 (2009)] (2010) (3)
Nitrogen fixation at passivated Fe nanoclusters supported by an oxide surface: Identification of viable reaction routes using density functional calculations (2009) (3)
Nature of electron trap states under inversion at In0.53Ga0.47As/Al2O3 interfaces (2017) (3)
Stability of valence alternation pairs across the substoichiometric region at Ge/GeO2 interfaces (2012) (2)
Effective-State Approach to Second-Order Perturbation Theory (1992) (2)
Structural and magnetic correlations in liquid oxygen: an ab initio molecular dynamics study (2003) (2)
On the Electronic and Optical Properties of Metal-Organic Frameworks: Case Study of MIL-125 and MIL-125-NH 2 (2020) (2)
Infrared absorption frequencies and oscillator strengths of acceptors confined in GaAs/AlGaAs quantum wells (1994) (2)
Publisher's Note: “First principles investigation of defect energy levels at semiconductor-oxide interfaces: Oxygen vacancies and hydrogen interstitials in the Si–SiO2–HfO2 stack” [J. Appl. Phys. 105, 061603 (2009)] (2009) (2)
Charge transition levels of the Ge dangling bond defect at Ge/insulator interfaces (2008) (2)
Interpretation of the vibrational spectra of vitreous silica (1998) (2)
Many-Body Self-Interaction and Polarons. (2022) (2)
Core‐Level Photoelectron Spectroscopy Probing Local Strain at Silicon Surfaces and Interfaces (2007) (2)
Unraveling the synergy between metal–organic frameworks and co-catalysts in photocatalytic water splitting (2020) (2)
Nitrogen adsorption on a supported iron nanocluster (2004) (2)
Ion scattering simulations of the Si(100)-SiO2 interface (2006) (2)
Modelling of dielectric constants of amorphous Zr silicates (2005) (2)
Atomic-scale modelling of the Si(100)-SiO2 interface (2005) (2)
Accurate and efficient band-gap predictions for metal halide perovskites at finite temperature (2022) (2)
Sizable excitonic effects undermining the photocatalytic efficiency of β-Cu 2 V 2 O 7 (2019) (2)
Advanced Calculations for Defects in Solids – Electronic Structure Methods (2011) (1)
Hydrogen Bonding of Ammonia with (H,OH)-Si(001) Revealed by Experimental and ab initio Photoelectron Spectroscopy. (2020) (1)
Binding energies of p-type acceptor states in GaAs-Ga1-xAlxAs quantum wells (1989) (1)
Defect levels of the Ge dangling bond defect (2010) (1)
Substituted tetraazaacenaphthylenes as potent CRF 1 receptor antagonists for the treatment of depression and anxiety (2006) (1)
Atomic-scale investigation of the dielectric screening at the interface between silicon and its oxide (2003) (1)
DIELECTRIC AND INFRARED PROPERTIES OF ULTRATHIN SiO2 LAYERS ON Si(100) (2006) (1)
Polarons free from many-body self-interaction in density functional theory (2022) (1)
Oxygen defects in amorphous Al2O3 (2019) (1)
Finite electric field in density functional calculations with periodic boundary conditions (2004) (1)
First-principles studies of Cu clusters (1996) (1)
Shallow Impurities in Gaas-Ga1-Xalxas Quantum-Wells (1991) (1)
Atomic‐Scale Modelling of Electrochemical Interfaces through Constant Fermi Level Molecular Dynamics (2021) (1)
Ab-initio calculations of the structural, electronic and dynamical properties of high-k dielectrics (2004) (1)
Polarization dependence of two-photon transitions in quantum wells (1991) (1)
Vibrational properties of vitreous GeSe 2 with the Becke-Lee-Yang-Parr density (2011) (1)
Structural and electronic properties of oxygen vacancies in monoclinic HfO2 (2007) (1)
Medium-range structure of vitreous SiO2 (2019) (1)
Title Ab initio molecular dynamics investigation of the structure and the noncollinear magnetism in liquid oxygen : Occurrence of O 4 molecular units (2017) (1)
Band alignment at the CaF2/Si(111) interface through advanced electronic structure calculations (2020) (1)
Model interface between silicon and disordered SiO2 (2000) (1)
PHonon User ’ s Guide (0)
Magnetooptical Studies of Acceptors Confined in Gaas/Algaas Quantum-Wells (1993) (0)
First-principles study of microscopic models of the Si(001)-SiO2 interface. (1995) (0)
Erratum: First-principles study of structural, electronic, dynamical, and dielectric properties of zircon[ Phys. Rev. B 63, 104305 (2001)] (2004) (0)
Atomic processes during silicon oxidation: Oxygen diffusion through the oxide layer (2003) (0)
Atomic Scale Processes During Oxidation at Si(001)-SiO 2 Interfaces (1998) (0)
Decoupled Structural Responses upon Light and Thermal Functional Activation in CsPbBr3 Perovskites (2022) (0)
Intrinsic defects in amorphous TiO2 (2019) (0)
Complex Pattern of Impurity States in Shallow Semiconductor Quantum-Wells (1991) (0)
QE: Quantum opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization (2018) (0)
MD trajectories of bulk water and of the water-vacuum interface (2019) (0)
Infrared absorption spectra at interfaces from first principles: Origin of LO and TO red shifts in ultrathin oxide films on silicon (2005) (0)
Enhanced permittivity of the interfacial oxide in gate insulator stacks on silicon (2005) (0)
Two-Photon Transitions with Time-Delayed Radiation Pulses (1990) (0)
Metal catalyst in CVD growth of carbon nanotubes: role of chemical composition (2010) (0)
Oxygen Evolution at the BiVO4–Water Interface: Mechanism of the Water Dehydrogenation Reaction (2022) (0)
Hubbard U through polaronic defect states (2022) (0)
Resonance width of the light-hole exciton in GaAs-Ga$_{1-x}$Al$_x$As quantum wells (1992) (0)
Ab initio electronic structure of liquid water: Molecular dynamics snapshots (2018) (0)
Manuscripts in press, submitted, and preprints (2008) (0)
First-principles study of ammonia synthesis on a supported iron nanocluster (2005) (0)
Migration of Mg and other interstitial metal dopants in GaN (Phys. Status Solidi RRL 7/2017) (2017) (0)
Magnetic field perturbation of a shallow acceptor and its bound exciton confined in GaAs/AlGaAs quantum wells. (1995) (0)
Infrared spectra in amorphous alumina: A combined ab initio and experimental study (2023) (0)
Multiphoton transitions in solids (1991) (0)
Oxygen species in amorphous SiO2: Relative energetics and concentration of equilibrium sites (2001) (0)
Transition metal oxides and silicates as high-κ dielectrics: a first-principles investigation (2003) (0)
Defects levels and band alignments at semiconductor-oxide interfaces through the use of hybrid functionals (2010) (0)
MD trajectories of semiconductor-water interfaces and relaxed atomic structures of semiconductor surfaces (2019) (0)
A Generalization of the Effective‐Charge Concept: Dynamical Multipoles in Molecular Solids and Liquids (2002) (0)
Exploring Defects in Semiconductor Materials Through Constant Fermi Level Ab-Initio Molecular Dynamics (2020) (0)
The electronic structure of the acceptor and its bound exciton in a GaAs/AlGaAs QW (1995) (0)
Ab initio molecular dynamics: application to liquid copper (1993) (0)
New evidence for reconstruction at the Si(100)-SiO2 interface from analysis of ion scattering (2003) (0)
Symmetry properties and selection rules of excitons in quantum wells (1989) (0)
Evidence for reconstruction at the Si(100)-SiO2 interface from the analysis of ion scattering experiments (2003) (0)
Nature of electron trap states under inversion at In 0 . 53 Ga 0 . 47 As / Al 2 O 3 interfaces (2017) (0)
FIRST-PRINCIPLES STUDIES OF CuCLUSTERS (1996) (0)
ELEVENTH INTERNATIONAL CONFERENCE ON INTERGRANULAR AND INTERPHASE BOUNDARIES 2004 (2005) (0)
Investigation of the Structural and Acidic Properties of Bulk Offretite Using First Principles Molecular Dynamics (1998) (0)
Acceptor energy levels in GaAs/AlGaAs quantum wells in the presence of an external magnetic field. (1995) (0)
Dielectric susceptibilities of dipolar liquids by ab initio molecular dynamics: application to liquid HCl (2004) (0)
Interpretation of N 1s core-level shifts at nitrided Si(001)-SiO2 interfaces: A first-principles study (2001) (0)
Disordered SiO2 systems : a first-principles investigation (1998) (0)
Medium range structure of tetrahedrally-bonded glasses through the first principles investigation of Raman spectra. (2009) (0)
First-principles study of structural, electronic, dynamical, and dielectric properties of zirconium silicates (2001) (0)
On the Electronic and Optical Properties of Metal–Organic Frameworks: Case Study of MIL-125 and MIL-125-NH₂ (2020) (0)
{\it Ab initio} molecular dynamics of a proton in amorphous SiO$_2$ illustrating the hopping mechanism (2006) (0)
Erratum: Vertex function compliant with the Ward identity for quasiparticle self-consistent calculations beyond GW [Phys. Rev. B 103 , L161104 (2021)] (2021) (0)
Atomistic model of the 4H(0001)SiC‐SiO2 interface: structural and electronic properties (2007) (0)
Atomic structure and hyperfine spectrum of Pb-type defects at Si-Sio(2) interfaces: An ab-initio investigation (2000) (0)
6 Atomic Dynamics During Silicon Oxidation (0)
Modeling of atomic-scale processes during silicon oxidation: charge state of the O2 molecule (2007) (0)
Magnetoresistive junctions based on epitaxial graphene and h-BN (2009) (0)
First principles investigation of defect energy levels at semiconductor-oxide interfaces : Oxygen vacancies and hydrogen interstitials in the Si – SiO 2 – HfO 2 stack (2009) (0)
Mixed Wannier-Bloch functions for electrons and phonons in extended disordered systems (2006) (0)
Atomically controlled interfaces for future nanoelectronics : Semiconductor-oxide interfaces in microelectronic devices (2005) (0)
Atomic structures of semiconductor surfaces (2018) (0)
Electronic structure and optical properties of superlattices (1989) (0)

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